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Interaction of different types of nanocages (Al12N12, Al12P12, B12N12, Be12O12, Mg12O12, Si12C12 and C24 with HCN and ClCN DFT TD-DFT QTAIM and NBO calculations
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Carboxamide derivatives as new corrosion inhibitors for mild steel protection in hydrochloric acid solution
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10.1016/j.corsci.2019.02.019 |
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Facile and green synthesis of copper nanoparticles loaded on the amorphous carbon nitride for the oxidation of cyclohexane
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In situ synthesis of carbon nanotube-encapsulated cobalt nanoparticles by a novel and simple chemical treatment process: efficient and green catalysts for the Heck reaction
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Molecular dynamics simulation of the hydration of adenosine phosphates
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Diastereomeric discrimination by achiral substances: the effect of diverse ions in the stability of amphi-ionophore cystine-basedcyclopeptide stereoisomers
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The effect of the diameter of cyclic peptide nanotube on its chirality discrimination
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Effects of platinum photodeposition time on the photoelectrochemical properties of Fe2O3 nanotube electrodes
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10.1016/j.matlet.2018.11.089 |
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Investigation of segment effects in improving thermodynamic modeling of some aliphatic esters: modified perturbed LYIR model
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Photoelectrochemical performances of Fe2O3 nanotube films decorated with cadmium sulfide nanoparticles via photo deposition method
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10.1016/j.physb.2018.11.048 |
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Study of the structural ligand effects on the fragmentation pattern of some Schiff base complexes of V (IV), Cu(II) and Ni (II) against the IR laser radiation using Matrix-free LDI-TOF technique
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A generalised perturbation-based equation of state for thermodynamic modelling of fluids over a wide range of density
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Au-Pd@g-C3N4 as an Efficient Photocatalyst for Visible-Light Oxidation of Benzene to Phenol: Experimental and Mechanistic Study
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Cyclic peptide nanocapsule as ion carrier for halides: a theoretical survey
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A highly selective fluorescence turn-on chemosensor for Zn2+, and its application in live cell imaging, and as a colorimetric sensor for Co2+: experimental and TD-DFT calculations
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Utilization of CO 2 as a carbon source for production of CO and syngas using a ruthenium(II) electrocatalyst
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10.1016/j.jcou.2018.06.018 |
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The effect of curvature of Li-doped polycyclic hydrocarbon on its interaction energy with H2 and H2O: DF-SAPT (DFT) calculation
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DFT and TD-DFT study of the adsorption and detection of sulfur mustard chemical warfare agent by the C24, C12Si12, Al12N12, Al12P12, Be12O12, B12N12 and Mg12O12 nanocages
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The dependence of the size of confined water fluid molecules on the radius of carbon nanotube
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